5-Hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one
PubChem CID: 71436449
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C19H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NZJOMNMCRDSZDS-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.413 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.881 |
| Compound Name | 5-Hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6737021304347826 |
| Inchi | InChI=1S/C19H20O4/c1-11(2)5-6-14-17-12(7-8-15(20)22-17)16(21)13-9-10-19(3,4)23-18(13)14/h5,7-10,21H,6H2,1-4H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)O)C=CC(=O)O2)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Tachibana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Tamurana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Uncaria Perrottetii (Plant) Rel Props:Source_db:cmaup_ingredients